| Theoretical insights in enzyme catalysis S Martí, M Roca, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán Chemical Society Reviews 33 (2), 98-107, 2004 | 193 | 2004 |
| Improving the QM/MM description of chemical processes: A dual level strategy to explore the potential energy surface in very large systems S Martí, V Moliner, I Tuñón Journal of chemical theory and computation 1 (5), 1008-1016, 2005 | 141 | 2005 |
| Hybrid QM/MM potentials of mean force with interpolated corrections JJ Ruiz-Pernía, E Silla, I Tuñón, S Martí, V Moliner The Journal of Physical Chemistry B 108 (24), 8427-8433, 2004 | 124 | 2004 |
| A hybrid potential reaction path and free energy study of the chorismate mutase reaction S Martí, J Andres, V Moliner, E Silla, I Tunon, J Bertran, MJ Field Journal of the American Chemical Society 123 (8), 1709-1712, 2001 | 103 | 2001 |
| Theoretical Modeling of Enzyme Catalytic Power: Analysis of “Cratic” and Electrostatic Factors in Catechol O-Methyltransferase M Roca, S Martí, J Andrés, V Moliner, I Tuñón, J Bertrán, IH Williams Journal of the American Chemical Society 125 (25), 7726-7737, 2003 | 99 | 2003 |
| Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study N Kanaan, S Ferrer, S Marti, M Garcia-Viloca, A Kohen, V Moliner Journal of the American Chemical Society 133 (17), 6692-6702, 2011 | 81 | 2011 |
| Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán Chemistry–A European Journal 9 (4), 984-991, 2003 | 80 | 2003 |
| Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes JJ Ruiz-Pernía, E Silla, I Tuñón, S Martí The Journal of Physical Chemistry B 110 (35), 17663-17670, 2006 | 75 | 2006 |
| Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán Theoretical Chemistry Accounts 105, 207-212, 2001 | 75 | 2001 |
| Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase JJ Ruiz-Pernia, LYP Luk, R García-Meseguer, S Martí, EJ Loveridge, ... Journal of the American Chemical Society 135 (49), 18689-18696, 2013 | 69 | 2013 |
| Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates R García-Meseguer, S Martí, JJ Ruiz-Pernía, V Moliner, I Tuñón Nature Chemistry 5 (7), 566-571, 2013 | 67 | 2013 |
| A theoretical study of the catalytic mechanism of formate dehydrogenase R Castillo, M Oliva, S Marti, V Moliner The Journal of Physical Chemistry B 112 (32), 10012-10022, 2008 | 67 | 2008 |
| A QM/MM study of the conformational equilibria in the chorismate mutase active site. The role of the enzymatic deformation energy contribution S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán The Journal of Physical Chemistry B 104 (47), 11308-11315, 2000 | 65 | 2000 |
| A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase S Ferrer, I Tuñón, S Martí, V Moliner, M Garcia-Viloca, À González-Lafont, ... Journal of the American Chemical Society 128 (51), 16851-16863, 2006 | 61 | 2006 |
| Protein conformational landscapes and catalysis. Influence of active site conformations in the reaction catalyzed by L-lactate dehydrogenase K Swiderek, I Tunon, S Marti, V Moliner ACS catalysis 5 (2), 1172-1185, 2015 | 57 | 2015 |
| Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase V Lopez-Canut, S Marti, J Bertran, V Moliner, I Tunon The Journal of Physical Chemistry B 113 (22), 7816-7824, 2009 | 52 | 2009 |
| Computational design of biological catalysts S Martí, J Andres, V Moliner, E Silla, I Tunon, J Bertrán Chemical Society Reviews 37 (12), 2634-2643, 2008 | 52 | 2008 |
| A comparative study of Claisen and Cope rearrangements catalyzed by chorismate mutase. An insight into enzymatic efficiency: transition state stabilization or substrate … S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán Journal of the American Chemical Society 126 (1), 311-319, 2004 | 52 | 2004 |
| Assessment of the PETase conformational changes induced by poly (ethylene terephthalate) binding CHS da Costa, AM Dos Santos, CN Alves, S Martí, V Moliner, K Santana, ... Proteins: Structure, Function, and Bioinformatics 89 (10), 1340-1352, 2021 | 48 | 2021 |
| Long distance electron-transfer mechanism in peptidylglycine α-hydroxylating monooxygenase: A perfect fitting for a water bridge A de la Lande, S Martí, O Parisel, V Moliner Journal of the American Chemical Society 129 (38), 11700-11707, 2007 | 47 | 2007 |
